1-cyclopropyl-6-fluoro-8-methoxy-7-((4aS,7aS)-1-(2-(4-(((Z)-3-(methoxyimino)-5-methyl-2-oxoindolin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)acetyl)tetrahydro-1H-pyrrolo[3,4-b]pyridin-6(2H,7H,7aH)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ID: ALA4740192

Chembl Id: CHEMBL4740192

PubChem CID: 162645113

Max Phase: Preclinical

Molecular Formula: C36H37FN8O7

Molecular Weight: 712.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/N=C1\C(=O)N(Cc2cn(CC(=O)N3CCC[C@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@H]43)nn2)c2ccc(C)cc21

Standard InChI:  InChI=1S/C36H37FN8O7/c1-19-6-9-27-23(11-19)30(39-52-3)35(48)45(27)15-21-14-42(40-38-21)18-29(46)43-10-4-5-20-13-41(17-28(20)43)32-26(37)12-24-31(34(32)51-2)44(22-7-8-22)16-25(33(24)47)36(49)50/h6,9,11-12,14,16,20,22,28H,4-5,7-8,10,13,15,17-18H2,1-3H3,(H,49,50)/b39-30-/t20-,28+/m0/s1

Standard InChI Key:  VTQOHNKLKNUSNS-HTUYPHDPSA-N

Alternative Forms

1. Parent:

   

   ALA4740192

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 712.74

Molecular Weight (Monoisotopic): 712.2769

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 164.69

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.80

CX Basic pKa: 0.01

CX LogP: 2.85

CX LogD: 1.24

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.26

Np Likeness Score: -1.00

References

1. Xu Z.  (2020)  1,2,3-Triazole-containing hybrids with potential antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA).,  206  [PMID:32795773] [10.1016/j.ejmech.2020.112686]

Source

Source(1):

• Scientific Literature